[(3S,11R)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;[(3S,11S)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;tert-butyl N-[[5-bromo-11-(hydroxymethyl)-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;bis(2,2,2-trifluoroacetaldehyde)

C45H55B3Br3F6N3O16 — CID 161497897

About [(3S,11R)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;[(3S,11S)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;tert-butyl N-[[5-bromo-11-(hydroxymethyl)-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;bis(2,2,2-trifluoroacetaldehyde)

[(3S,11R)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;[(3S,11S)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;tert-butyl N-[[5-bromo-11-(hydroxymethyl)-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;bis(2,2,2-trifluoroacetaldehyde) (PubChem CID 161497897) has the molecular formula C45H55B3Br3F6N3O16 and a molecular weight of 1280.08 g/mol. Its IUPAC name is [(3S,11R)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;[(3S,11S)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;tert-butyl N-[[5-bromo-11-(hydroxymethyl)-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;bis(2,2,2-trifluoroacetaldehyde).

Molecular Properties

• Compound Name: [(3S,11R)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;[(3S,11S)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;tert-butyl N-[[5-bromo-11-(hydroxymethyl)-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;bis(2,2,2-trifluoroacetaldehyde)
• PubChem CID: 161497897
• Molecular Formula: C45H55B3Br3F6N3O16
• Molecular Weight: 1280.08 g/mol
• Exact Mass: 1277.13
• IUPAC Name: [(3S,11R)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;[(3S,11S)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;tert-butyl N-[[5-bromo-11-(hydroxymethyl)-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;bis(2,2,2-trifluoroacetaldehyde)
• SMILES: CC(C)(C)OC(=O)NCC1OB2OC(C)(CO)COc3ccc(Br)c1c32.C[C@@]1(CO)COc2ccc(Br)c3c2B(O[C@@H]3CN)O1.C[C@]1(CO)COc2ccc(Br)c3c2B(O[C@@H]3CN)O1.O=CC(F)(F)F.O=CC(F)(F)F
• InChI: InChI=1S/C17H23BBrNO6.2C12H15BBrNO4.2C2HF3O/c1-16(2,3)24-15(22)20-7-12-13-10(19)5-6-11-14(13)18(25-12)26-17(4,8-21)9-23-11;2*1-12(5-16)6-17-8-3-2-7(14)10-9(4-15)18-13(19-12)11(8)10;2*3-2(4,5)1-6/h5-6,12,21H,7-9H2,1-4H3,(H,20,22);2*2-3,9,16H,4-6,15H2,1H3;2*1H/t;9-,12+;9-,12-;;/m.11../s1
• InChIKey: WGLLWKGUVJWHJP-TZBHILADSA-N
• XLogP: 4.06
• TPSA: 268.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1280.08
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,11R)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;[(3S,11S)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;tert-butyl N-[[5-bromo-11-(hydroxymethyl)-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;bis(2,2,2-trifluoroacetaldehyde)?

The IUPAC name of [(3S,11R)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;[(3S,11S)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;tert-butyl N-[[5-bromo-11-(hydroxymethyl)-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;bis(2,2,2-trifluoroacetaldehyde) (CID 161497897) is [(3S,11R)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;[(3S,11S)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;tert-butyl N-[[5-bromo-11-(hydroxymethyl)-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;bis(2,2,2-trifluoroacetaldehyde).

What is the SMILES notation for [(3S,11R)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;[(3S,11S)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;tert-butyl N-[[5-bromo-11-(hydroxymethyl)-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;bis(2,2,2-trifluoroacetaldehyde)?

The canonical SMILES for [(3S,11R)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;[(3S,11S)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;tert-butyl N-[[5-bromo-11-(hydroxymethyl)-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;bis(2,2,2-trifluoroacetaldehyde) is CC(C)(C)OC(=O)NCC1OB2OC(C)(CO)COc3ccc(Br)c1c32.C[C@@]1(CO)COc2ccc(Br)c3c2B(O[C@@H]3CN)O1.C[C@]1(CO)COc2ccc(Br)c3c2B(O[C@@H]3CN)O1.O=CC(F)(F)F.O=CC(F)(F)F.

What is the InChIKey of [(3S,11R)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;[(3S,11S)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;tert-butyl N-[[5-bromo-11-(hydroxymethyl)-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;bis(2,2,2-trifluoroacetaldehyde)?

The InChIKey is WGLLWKGUVJWHJP-TZBHILADSA-N. The full InChI is InChI=1S/C17H23BBrNO6.2C12H15BBrNO4.2C2HF3O/c1-16(2,3)24-15(22)20-7-12-13-10(19)5-6-11-14(13)18(25-12)26-17(4,8-21)9-23-11;2*1-12(5-16)6-17-8-3-2-7(14)10-9(4-15)18-13(19-12)11(8)10;2*3-2(4,5)1-6/h5-6,12,21H,7-9H2,1-4H3,(H,20,22);2*2-3,9,16H,4-6,15H2,1H3;2*1H/t;9-,12+;9-,12-;;/m.11../s1.

What are the key properties of [(3S,11R)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;[(3S,11S)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;tert-butyl N-[[5-bromo-11-(hydroxymethyl)-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;bis(2,2,2-trifluoroacetaldehyde)?

[(3S,11R)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;[(3S,11S)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;tert-butyl N-[[5-bromo-11-(hydroxymethyl)-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;bis(2,2,2-trifluoroacetaldehyde) has a molecular weight of 1280.08 g/mol, XLogP of 4.06, 7 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,11R)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;[(3S,11S)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;tert-butyl N-[[5-bromo-11-(hydroxymethyl)-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;bis(2,2,2-trifluoroacetaldehyde) is sourced from PubChem (CID 161497897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).